GENERAL INFO

Title: /134 134_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476920
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C6H10BN
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -313.930313420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4856 -0.0010 -4.1009 5.3821

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0984 -44.4834 -53.5883 0.0028 12.4474 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -313.930313420 Eh
Zero-point correction 0.152389 Eh
Thermal correction to Energy 0.159983 Eh
Thermal correction to Enthalpy 0.160927 Eh
Thermal correction to Gibbs Free Energy 0.119724 Eh
Sum of electronic and zero-point Energies -313.777924 Eh
Sum of electronic and thermal Energies -313.770331 Eh
Sum of electronic and thermal Enthalpies -313.769387 Eh
Sum of electronic and thermal Free Energies -313.810589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4856 -0.0010 -4.1009 5.3821

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0984 -44.4834 -53.5883 0.0028 12.4474 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -314.268734749 Eh

Energy Value Units
HF -314.2687347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3557 -0.0010 -3.8844 5.1331

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9260 -44.6730 -53.9214 0.0026 12.0238 -0.0003

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